# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
#      1 compares the last total energy in the file
#      for details see cp2k/tools/do_regtest
#Periodic calculation
crys_per_qmmm.inp                                      1      7e-12              -0.08375440731388
crys_per_qmmm_anal.inp                                 1      4e-11          -0.033069372414310003
crys_per_qmmm_spln.inp                                 1      3e-11          -0.033069366767330001
# none calculation + periodic -> switch off periodic
crys_per_qmmm_none.inp                                 1      7e-12          -0.083754407314119997
# check zero of the potential for charged QM systems
acn-qmmm-re.inp                                        1      1e-12            -14.785124024188359
# check a qm/mm nasty topology
acn-conn-1.inp                                         1      2e-10            -291.98858921239764
wat_nacl.inp                                          11      8e-14            -16.691503876219247
#EOF
